4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 785060
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N[C@@H](c2cc(OC)ccc2)C)cc1)C1CC1
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C25H30N2O4/c1-17(20-4-3-5-23(16-20)30-2)26-24(28)18-8-10-21(11-9-18)31-22-12-14-27(15-13-22)25(29)19-6-7-19/h3-5,8-11,16-17,19,22H,6-7,12-15H2,1-2H3,(H,26,28)/t17-/m1/s1
• InChIKey: CPKGQPOUSXBRTK-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.1152315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.906764
• LogD (pH = 7.4): 2.9067645
• Log P: 2.9067645
• 摩尔折射率: 119.1124 cm^3
• 极化性: 45.9537 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.36
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6